All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 0.02 | -0.0604 |
| 2 | 0.27 | -0.0063 |
| 3 | 0.29 | -0.1064 |
| 4 | 0.87 | 0.3095 |
| 5 | 0.96 | 0.3099 |
| 6 | 1.14 | 0.3513 |
| MD | 0.13 | |
| MAD | 0.19 | |
| RMSD | 0.23 | |